NPASS drugs

Drug Information

Drug ID:	NPD1776
Drug Name:	S-Adenosylmethionine
Molecular Formula:	C15H22N6O5S
Canonical SMILES:	C[S+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)N
Standard InCHI:	InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1
Standard InCHIKey:	MEFKEPWMEQBLKI-AIRLBKTGSA-O
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD1776

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	341
0.1-0.2	18683
0.2-0.3	8044
0.3-0.4	2982
0.4-0.5	634
0.5-0.6	101
0.6-0.7	41
0.7-0.8	40
0.8-0.85	17
0.85-0.9	2
0.9-0.95	3
0.95-1	2

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC325906
High Similarity	0.9933	NPC324484
High Similarity	0.9267	NPC328479
High Similarity	0.9091	NPC195140
High Similarity	0.9067	NPC136349
High Similarity	0.8642	NPC290959
High Similarity	0.8533	NPC317821
Intermediate Similarity	0.8377	NPC189068
Intermediate Similarity	0.8323	NPC219313
Intermediate Similarity	0.8323	NPC309832
Intermediate Similarity	0.8312	NPC156461
Intermediate Similarity	0.8312	NPC107374
Intermediate Similarity	0.8312	NPC21448
Intermediate Similarity	0.8258	NPC164665
Intermediate Similarity	0.8205	NPC269827
Intermediate Similarity	0.8199	NPC239737
Intermediate Similarity	0.8182	NPC229974
Intermediate Similarity	0.817	NPC209525
Intermediate Similarity	0.817	NPC161659
Intermediate Similarity	0.8065	NPC314152
Intermediate Similarity	0.8063	NPC472816
Intermediate Similarity	0.8	NPC211025
Intermediate Similarity	0.8	NPC185991
Intermediate Similarity	0.8	NPC85689
Intermediate Similarity	0.7987	NPC129756
Intermediate Similarity	0.7963	NPC174802
Intermediate Similarity	0.795	NPC321814
Intermediate Similarity	0.7925	NPC121222
Intermediate Similarity	0.7901	NPC164952
Intermediate Similarity	0.7901	NPC302778
Intermediate Similarity	0.7901	NPC212551
Intermediate Similarity	0.7901	NPC130586
Intermediate Similarity	0.7888	NPC161224
Intermediate Similarity	0.7866	NPC226245
Intermediate Similarity	0.7866	NPC316618
Intermediate Similarity	0.7849	NPC189261
Intermediate Similarity	0.7826	NPC150853
Intermediate Similarity	0.7805	NPC224076
Intermediate Similarity	0.7738	NPC323091
Intermediate Similarity	0.773	NPC207633
Intermediate Similarity	0.7692	NPC33996
Intermediate Similarity	0.7684	NPC24589
Intermediate Similarity	0.7654	NPC282458
Intermediate Similarity	0.7654	NPC78941
Intermediate Similarity	0.759	NPC52238
Intermediate Similarity	0.7545	NPC54320
Intermediate Similarity	0.7545	NPC311197
Intermediate Similarity	0.7545	NPC313754
Intermediate Similarity	0.7452	NPC320818
Intermediate Similarity	0.7305	NPC321052
Intermediate Similarity	0.7288	NPC313897
Intermediate Similarity	0.7288	NPC326529
Intermediate Similarity	0.7257	NPC326082
Intermediate Similarity	0.7247	NPC324198
Intermediate Similarity	0.7247	NPC319100
Intermediate Similarity	0.7241	NPC261595
Intermediate Similarity	0.7235	NPC93365
Intermediate Similarity	0.72	NPC324033
Intermediate Similarity	0.72	NPC321458
Intermediate Similarity	0.7173	NPC276373
Intermediate Similarity	0.7135	NPC5802
Intermediate Similarity	0.7098	NPC157821
Intermediate Similarity	0.7025	NPC246193
Intermediate Similarity	0.7025	NPC104011
Remote Similarity	0.6957	NPC262926
Remote Similarity	0.6914	NPC61198
Remote Similarity	0.6898	NPC313514
Remote Similarity	0.6882	NPC326694
Remote Similarity	0.6766	NPC315642
Remote Similarity	0.6766	NPC74306
Remote Similarity	0.6728	NPC324009
Remote Similarity	0.6727	NPC30326
Remote Similarity	0.6707	NPC186619
Remote Similarity	0.6687	NPC319221
Remote Similarity	0.6686	NPC89147
Remote Similarity	0.6686	NPC274384
Remote Similarity	0.6686	NPC317746
Remote Similarity	0.6647	NPC64705
Remote Similarity	0.6647	NPC232408
Remote Similarity	0.6627	NPC251233
Remote Similarity	0.6627	NPC318590
Remote Similarity	0.6627	NPC211820
Remote Similarity	0.6588	NPC177169
Remote Similarity	0.6524	NPC57279
Remote Similarity	0.6393	NPC33382
Remote Similarity	0.6392	NPC327579
Remote Similarity	0.6359	NPC125659
Remote Similarity	0.6359	NPC168702
Remote Similarity	0.6319	NPC14590
Remote Similarity	0.6291	NPC476564
Remote Similarity	0.629	NPC222174
Remote Similarity	0.62	NPC87981
Remote Similarity	0.62	NPC174114
Remote Similarity	0.6196	NPC180493
Remote Similarity	0.6196	NPC248007
Remote Similarity	0.6175	NPC321393
Remote Similarity	0.6137	NPC150447
Remote Similarity	0.6135	NPC109322
Remote Similarity	0.6105	NPC210947
Remote Similarity	0.6075	NPC250178
Remote Similarity	0.6073	NPC164845
Remote Similarity	0.6018	NPC160666
Remote Similarity	0.6012	NPC287876
Remote Similarity	0.6012	NPC139776
Remote Similarity	0.6	NPC313504
Remote Similarity	0.5989	NPC472834
Remote Similarity	0.5987	NPC312187
Remote Similarity	0.5987	NPC4837
Remote Similarity	0.5952	NPC14330
Remote Similarity	0.5899	NPC327477
Remote Similarity	0.5872	NPC126634
Remote Similarity	0.5871	NPC18335
Remote Similarity	0.587	NPC472833
Remote Similarity	0.5829	NPC470139
Remote Similarity	0.5819	NPC324815
Remote Similarity	0.5811	NPC107160
Remote Similarity	0.5796	NPC158055
Remote Similarity	0.5789	NPC103388
Remote Similarity	0.5787	NPC217656
Remote Similarity	0.5775	NPC18308
Remote Similarity	0.5775	NPC472832
Remote Similarity	0.5767	NPC189314
Remote Similarity	0.5751	NPC314774
Remote Similarity	0.5751	NPC315126
Remote Similarity	0.5747	NPC470140
Remote Similarity	0.5733	NPC21461
Remote Similarity	0.5714	NPC470141
Remote Similarity	0.5706	NPC286696
Remote Similarity	0.5706	NPC185903
Remote Similarity	0.5679	NPC313547
Remote Similarity	0.5671	NPC68938
Remote Similarity	0.5667	NPC89139
Remote Similarity	0.5667	NPC174020
Remote Similarity	0.5659	NPC244700
Remote Similarity	0.565	NPC296437
Remote Similarity	0.5622	NPC265111
Remote Similarity	0.5618	NPC470266

Drug Structure

NPD1776 OpenBabel08211701082D 34 36 0 0 1 0 0 0 0 0999 V2000 -2.9508 -0.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2891 0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3109 1.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 -2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9582 1.7091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9945 -0.1045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9941 -0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -1.0827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3364 -1.5827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8601 -0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 -0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6492 2.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9364 1.5012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 -0.9523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8601 0.5477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 0.5477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 -1.9305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 -1.1215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 -1.4894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 -2.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6710 2.8681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3183 3.4033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6418 0.4307 0.0000 S 0 3 3 0 0 0 0 0 0 0 0 0 -6.6055 2.2443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2454 0.5501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5921 -0.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 -1.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2205 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 -2.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2965 3.1954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 5 18 2 0 0 0 0 5 19 1 0 0 0 0 6 20 2 0 0 0 0 6 21 1 0 0 0 0 7 2 1 6 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 4 1 1 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 6 0 0 0 11 14 1 0 0 0 0 11 23 1 6 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 14 21 1 1 0 0 0 14 26 1 0 0 0 0 15 24 2 0 0 0 0 15 25 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 25 34 1 0 0 0 0 M CHG 1 27 1 M END $$$$

External Identifiers

TTD	DIB005447
DrugBank	DB00118
ChEMBL	CHEMBL1088977
IUPHAR/BPS
PharmaGKB	PA164754994
KEGG Drug
PubChem CID	34756
ChEBI	67040
CAS Number	29908-03-0

Drug Properties

Molecular Weight	399.15
ALogP	-3.1397
MLogP	1.79
XLogP	-3.384
HDA	11
HBD	5
Rotatable Bonds	13
TPSA	182.63
RO5 Violation	1